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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
SOLAR WATER HEATER WITH SHELL AND HELICAL COILED TUBE HEAT EXCHANGER AS A STORAGE TANK
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In this work an experimental study is performed to evaluate the thermal performance
of locally made closed loop solar hot water system using a shell and helical coiled tube
heat exchanger as a storage tank. Several measurements are taken include inlet and outlet
temperatures of both collectors and supply water and temperature distribution within the
storage tank. This is beside the water flow rate in both collectors and load cycle. The
main parameters of the system are obtained.

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Publication Date
Sat Jan 01 2022
Journal Name
Pakistan Journal Of Medical & Health Sciences
Roles of Il-36 in the Pathogenesis of Inflammatory Bowel Disease in a Sample of Iraqi Patients
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Publication Date
Wed Mar 25 2015
Journal Name
Comptes Rendus Chimie
A novel method for the synthesis of biodiesel from soybean oil and urea
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The increasing demand for energy has encouraged the development of renewable resources and environmentally benign fuel such as biodiesel. In this study, ethyl fatty esters (EFEs), a major component of biodiesel fuel, were synthesized from soybean oil using sodium ethoxide as a catalyst. By-products were glycerol and difatty acyl urea (DFAU), which has biological characteristics, as antibiotics and antifungal medications. Both EFEs and DFAU have been characterized using Fourier transform infrared (FTIR) spectroscopy, and 1H nuclear magnetic resonance (NMR) technique. The optimum conditions were studied as a function of reaction time, reactant molar ratios, catalyst percentage and the effect of organic solvents. The conversion ratio of soybea

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Publication Date
Mon Oct 16 2006
Journal Name
No Journal
Novel Metal Complexes of Tetradentate Ligands Type N2S2 Synthesis and Physico-Chemical Characterisation
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This study is included the preparation of two tetradentate amide-thiol proligands of the general structure [H2Ln], [where; (n = (1–2)]. The ligands [H2L1] and [H2L2] have been prepared from the reaction of the cyclic thioester 2-oxo-1, 4-dithiacyclohexane (compound 1) and 3-chloro-2-oxo-1, 4 dithiacyclohexane (compound 2) with 2-aminomethanepyridine in (1:1) ratio respetively. The reaction was carried out in chloroform at room temperature and under N2 atmosphere. Structural formula of these two ligands have been reported.

Publication Date
Wed Mar 13 2024
Journal Name
Journal Of Robotics
Hierarchical Stabilization and Tracking Control of a Flexible-Joint Bipedal Robot Based on Anti-Windup and Adaptive Approximation Control
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Bipedal robotic mechanisms are unstable due to the unilateral contact passive joint between the sole and the ground. Hierarchical control layers are crucial for creating walking patterns, stabilizing locomotion, and ensuring correct angular trajectories for bipedal joints due to the system’s various degrees of freedom. This work provides a hierarchical control scheme for a bipedal robot that focuses on balance (stabilization) and low-level tracking control while considering flexible joints. The stabilization control method uses the Newton–Euler formulation to establish a mathematical relationship between the zero-moment point (ZMP) and the center of mass (COM), resulting in highly nonlinear and coupled dynamic equations. Adaptiv

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Spectrophotometric determination of loratadine in syrup and study viscosity conductivity and thermodynamic of binary mixed systems of surfactants with loratadine"
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Publication Date
Tue Dec 27 2022
Journal Name
2022 3rd Information Technology To Enhance E-learning And Other Application (it-ela)
Diabetes Prediction Using Machine Learning
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Diabetes is one of the increasing chronic diseases, affecting millions of people around the earth. Diabetes diagnosis, its prediction, proper cure, and management are compulsory. Machine learning-based prediction techniques for diabetes data analysis can help in the early detection and prediction of the disease and its consequences such as hypo/hyperglycemia. In this paper, we explored the diabetes dataset collected from the medical records of one thousand Iraqi patients. We applied three classifiers, the multilayer perceptron, the KNN and the Random Forest. We involved two experiments: the first experiment used all 12 features of the dataset. The Random Forest outperforms others with 98.8% accuracy. The second experiment used only five att

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Publication Date
Mon Apr 01 2019
Journal Name
Applied Water Science
Hydrochemistry as a tool for interpreting brine origin and chemical equilibrium in oilfields: Zubair reservoir southern Iraq case study
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Publication Date
Fri Nov 04 2022
Journal Name
Journal Of Optics
Coreless optical fiber for hemoglobin (HB) sensing with bilayer based on surface plasmon resonance
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In this work, an optical fiber biomedical sensor for detecting the ratio of the hemoglobin in the blood is presented. A surface plasmon resonance (SPR)-based coreless optical fiber was developed and implemented using single- and multi-mode optical fibers. The sensor is also utilized to evaluate refractive indices and concentrations of hemoglobin in blood samples, with 40 nm thickness of (20 nm Au and 20 nm Ag) to increase the sensitivity. It is found in practice that when the sensitive refractive index increases, the resonant wavelength increases due to the decrease in energy.

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
Fractal and its implications for industrial product design
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The current research dealt with the rapid development of industrial product design in recent times, and this development in the field of design led to the emergence of modern trends in many terms and theories to direct greater interest in the cognitive foundations of design and its relationship with the components of other natural sciences, and despite the impressive technological development, nature remains With its content of formative values and structural dimensions, it is the first source of inspiration and the source of all modern mathematical sciences and theories, as God made them tend towards organization to continue to provide us with endless inspiration. Hence, the fractional one, which is an important part of dedicating the d

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